Integrating Multi-Analysis of an In Silico Approach to Investigate Cinnamaldehyde as a Drugs Candidate

Cinnamaldehyde is a natural compound that garnered significant interest as a potential drug candidate. This study aims to investigate the potential of cinnamaldehyde as a candidate for drugs through multi-analysis of in silico methods, such as pharmacokinetics analysis, pharmacology networking, molecular docking, and simulation of molecular dynamics. Through pharmacological networking, a total of ۱۵۶ proteins were identified as targets for cinnamaldehyde. A careful selection of protein-protein interactions (PPI) and topographical networking led to ۱۰ proteins: STAT۳, EGFR, ESR۱, SRC, PTGS۲, NFKB۱, MMP۹, ERBB۲, CCND۱, and TLR۴. Further analysis revealed that these proteins are mainly associated with cancer pathways, antiviral responses, and lipid metabolism. Docking score in binding energy value (kcal/mol) showed that cinnamaldehyde outperformed doxycycline as a reference drug, specifically in MMP۹. The dynamic simulation analysis indicated that the ligand-protein complexes formed by cinnamaldehyde and doxycycline have similar patterns. The simulation result exhibited some fluctuations in RMSD and radius of gyration during the initial ۱۰ ns. Overall, the ligand-protein complexes displayed stable interaction over a ۵۰ ns simulation. Although limited in an in-silico study, this study concludes that cinnamaldehyde shows potential as an anticancer agent targeting the MMP۹ protein.

کلیدواژه ها:

Cinnamaldehyde ، In Slico ، pharmacology networking ، Molecular docking ، simulation molecular dinamic